Empenthrin-EZ_CONF429_water

Title:	Empenthrin-EZ_CONF429_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459269
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF429_water
O	-0.686479	-0.498898	0.551436
O	-0.736627	1.410816	1.711853
C	2.167054	-0.775685	1.657853
C	2.200475	-0.323972	0.227948
C	1.361543	0.443735	1.237061
C	1.493882	-2.086972	1.984185
C	3.343556	-0.491310	2.561787
C	3.374260	0.346591	-0.364600
C	-0.109058	0.510703	1.198293
C	3.948525	0.068031	-1.539528
C	3.495852	-0.999194	-2.488026
C	5.149594	0.840154	-1.998868
C	-2.122285	-0.510684	0.450012
C	-2.587507	0.375489	-0.682738
C	-2.490630	-1.907674	0.238472
C	-2.040920	0.044510	-2.037050
C	-3.434076	1.365818	-0.396383
C	-4.057121	2.343343	-1.337571
C	-2.828192	-3.044375	0.049049
C	-5.573658	2.175431	-1.397504
H	1.632180	-0.957349	-0.444100
H	1.784626	1.384612	1.571833
H	2.248179	-2.875008	2.026318
H	1.007375	-2.049518	2.960744
H	0.754583	-2.391470	1.247392
H	3.783616	0.490389	2.394279
H	3.035587	-0.537436	3.607940
H	4.125847	-1.238616	2.415784
H	3.808126	1.147114	0.227792
H	2.598602	-1.525184	-2.168752
H	3.300736	-0.577985	-3.476830
H	4.283586	-1.744212	-2.623741
H	6.005337	0.177850	-2.151955
H	4.961538	1.326626	-2.959363
H	5.443281	1.608408	-1.284216
H	-2.564153	-0.177180	1.393054
H	-2.446613	0.686632	-2.814941
H	-0.954074	0.144200	-2.067150
H	-2.269762	-0.987158	-2.313020
H	-3.741010	1.480572	0.640700
H	-3.638112	2.261685	-2.340519
H	-3.827832	3.353994	-0.987356
H	-3.131706	-4.054728	-0.114033
H	-6.023461	2.930331	-2.042764
H	-5.846060	1.195067	-1.789752
H	-6.023962	2.274786	-0.408678

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.330839
O1	C13	1.439432
O2	C9	1.211524
C3	C4	1.499930
C3	C6	1.509678
C3	C7	1.510670
C3	C5	1.520822
C4	C8	1.475987
C4	C5	1.520359
C4	H21	1.084331
C5	H22	1.084583
C5	C9	1.472635
C6	H24	1.091677
C6	H23	1.091668
C6	H25	1.087265
C7	H27	1.091517
C7	H28	1.091679
C7	H26	1.088781
C8	H29	1.086280
C8	C10	1.337098
C10	C12	1.499911
C10	C11	1.497842
C11	H31	1.092346
C11	H32	1.092701
C11	H30	1.087961
C12	H35	1.089584
C12	H33	1.092876
C12	H34	1.092964
C13	H36	1.093527
C13	C15	1.460140
C13	C14	1.511574
C14	C16	1.497486
C14	C17	1.333953
C15	C19	1.200799
C16	H39	1.092184
C16	H38	1.091823
C16	H37	1.087208
C17	C18	1.493176
C17	H40	1.087620
C18	H42	1.093910
C18	C20	1.526981
C18	H41	1.090019
C19	H43	1.067488
C20	H44	1.090210
C20	H45	1.090493
C20	H46	1.091065

Solvation input


CPCM Dielectric	-0.02686968Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99786139	Eh
Nuclear Repulsion	1549.49747544	Eh
Electronic Energy	-2401.49533683	Eh
One Electron Energy	-4232.48258874	Eh
Two Electron Energy	1830.98725191	Eh
Potential Energy	-1699.97668881	Eh
Kinetic Energy	847.97882742	Eh
Virial Ratio	2.00473955
Dispersion correction	-0.020401950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.67270	-7.16260	0.51010
y	1.59561	-2.45550	-0.85988
z	-10.12817	9.20081	-0.92735
μ [Debye]			3.46617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99786139	Eh
Final Single Point Energy	-852.01826334
CPCM Dielectric	-0.02686968	Eh
Nuclear Repulsion	1549.49747544	Eh
Dispersion correction	-0.020401950	Eh

Report data

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